3-amino-1-(3-methoxy-4-phenylmethoxyphenyl)propane-1,2-diol

C17H21NO4 — CID 170829202

IUPAC3-amino-1-(3-methoxy-4-phenylmethoxyphenyl)propane-1,2-diol
SMILESCOc1cc(C(O)C(O)CN)ccc1OCc1ccccc1
InChIInChI=1S/C17H21NO4/c1-21-16-9-13(17(20)14(19)10-18)7-8-15(16)22-11-12-5-3-2-4-6-12/h2-9,14,17,19-20H,10-11,18H2,1H3
InChIKeyIESPQKSSAGTLOF-UHFFFAOYSA-N
MW303.36 g/mol
LogP1.63
Rot. Bonds7

About 3-amino-1-(3-methoxy-4-phenylmethoxyphenyl)propane-1,2-diol

3-amino-1-(3-methoxy-4-phenylmethoxyphenyl)propane-1,2-diol (PubChem CID 170829202) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is 3-amino-1-(3-methoxy-4-phenylmethoxyphenyl)propane-1,2-diol.

Molecular Properties

Compound Name3-amino-1-(3-methoxy-4-phenylmethoxyphenyl)propane-1,2-diol
PubChem CID170829202
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Name3-amino-1-(3-methoxy-4-phenylmethoxyphenyl)propane-1,2-diol
SMILESCOc1cc(C(O)C(O)CN)ccc1OCc1ccccc1
InChIInChI=1S/C17H21NO4/c1-21-16-9-13(17(20)14(19)10-18)7-8-15(16)22-11-12-5-3-2-4-6-12/h2-9,14,17,19-20H,10-11,18H2,1H3
InChIKeyIESPQKSSAGTLOF-UHFFFAOYSA-N
XLogP1.63
TPSA84.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(1S)-1-(3-methoxy-4-phenylmethoxyphenyl)ethanol
CID 63364701
(S)-(3-methoxy-4-phenylmethoxyphenyl)-(4-methylphenyl)methanol
CID 129384165
1-(3-methoxy-4-phenylmethoxyphenyl)prop-2-yn-1-ol
CID 15888378
3-amino-1-(3,4-dimethoxyphenyl)-2-phenylpropan-1-ol
CID 65186149
(1R)-2,2-difluoro-1-(3-methoxy-4-phenylmethoxyphenyl)ethanamine;hydrochloride
CID 171244475
3-methoxy-4-phenylmethoxyaniline
CID 27226
(1S)-1-(3-methoxy-4-phenylmethoxyphenyl)-3-methylbutan-1-amine
CID 171234157
(S)-cyclopentyl-(3-methoxy-4-phenylmethoxyphenyl)methanamine
CID 171234171
(1S,2R)-2-(5-bromo-3-methoxy-2-phenylmethoxyphenyl)-1-(3-methoxy-4-phenylmethoxyphenyl)propane-1,3-diol
CID 11421845
2-[3,4-bis(phenylmethoxy)phenyl]-2-phenylmethoxyethanamine
CID 10789198
1-(3-ethoxy-4-phenylmethoxyphenyl)-3-(methylamino)propane-1,2-diol
CID 171859110
4-amino-N-[1-(3-methoxy-4-phenylmethoxyphenyl)ethyl]butanamide
CID 119288244

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(3-methoxy-4-phenylmethoxyphenyl)propane-1,2-diol?
The IUPAC name of 3-amino-1-(3-methoxy-4-phenylmethoxyphenyl)propane-1,2-diol (CID 170829202) is 3-amino-1-(3-methoxy-4-phenylmethoxyphenyl)propane-1,2-diol.
What is the SMILES notation for 3-amino-1-(3-methoxy-4-phenylmethoxyphenyl)propane-1,2-diol?
The canonical SMILES for 3-amino-1-(3-methoxy-4-phenylmethoxyphenyl)propane-1,2-diol is COc1cc(C(O)C(O)CN)ccc1OCc1ccccc1.
What is the InChIKey of 3-amino-1-(3-methoxy-4-phenylmethoxyphenyl)propane-1,2-diol?
The InChIKey is IESPQKSSAGTLOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO4/c1-21-16-9-13(17(20)14(19)10-18)7-8-15(16)22-11-12-5-3-2-4-6-12/h2-9,14,17,19-20H,10-11,18H2,1H3.
What are the key properties of 3-amino-1-(3-methoxy-4-phenylmethoxyphenyl)propane-1,2-diol?
3-amino-1-(3-methoxy-4-phenylmethoxyphenyl)propane-1,2-diol has a molecular weight of 303.36 g/mol, XLogP of 1.63, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(3-methoxy-4-phenylmethoxyphenyl)propane-1,2-diol is sourced from PubChem (CID 170829202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).